[1-[(3-cyano-1-cyclohexylpyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate

C22H36N4O4 — CID 23589384

IUPAC[1-[(3-cyano-1-cyclohexylpyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate
SMILESCC(C)CC(OC(=O)N1CCOCC1)C(=O)NC1(C#N)CCN(C2CCCCC2)C1
InChIInChI=1S/C22H36N4O4/c1-17(2)14-19(30-21(28)25-10-12-29-13-11-25)20(27)24-22(15-23)8-9-26(16-22)18-6-4-3-5-7-18/h17-19H,3-14,16H2,1-2H3,(H,24,27)
InChIKeyWFNXYGNRLOZHIY-UHFFFAOYSA-N
MW420.55 g/mol
LogP2.29
Rot. Bonds6

About [1-[(3-cyano-1-cyclohexylpyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate

[1-[(3-cyano-1-cyclohexylpyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate (PubChem CID 23589384) has the molecular formula C22H36N4O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is [1-[(3-cyano-1-cyclohexylpyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[1-[(3-cyano-1-cyclohexylpyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate
PubChem CID23589384
Molecular FormulaC22H36N4O4
Molecular Weight420.55 g/mol
Exact Mass420.27
IUPAC Name[1-[(3-cyano-1-cyclohexylpyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate
SMILESCC(C)CC(OC(=O)N1CCOCC1)C(=O)NC1(C#N)CCN(C2CCCCC2)C1
InChIInChI=1S/C22H36N4O4/c1-17(2)14-19(30-21(28)25-10-12-29-13-11-25)20(27)24-22(15-23)8-9-26(16-22)18-6-4-3-5-7-18/h17-19H,3-14,16H2,1-2H3,(H,24,27)
InChIKeyWFNXYGNRLOZHIY-UHFFFAOYSA-N
XLogP2.29
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(3-cyano-1-cyclohexylpyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate?
The IUPAC name of [1-[(3-cyano-1-cyclohexylpyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate (CID 23589384) is [1-[(3-cyano-1-cyclohexylpyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate.
What is the SMILES notation for [1-[(3-cyano-1-cyclohexylpyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate?
The canonical SMILES for [1-[(3-cyano-1-cyclohexylpyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate is CC(C)CC(OC(=O)N1CCOCC1)C(=O)NC1(C#N)CCN(C2CCCCC2)C1.
What is the InChIKey of [1-[(3-cyano-1-cyclohexylpyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate?
The InChIKey is WFNXYGNRLOZHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O4/c1-17(2)14-19(30-21(28)25-10-12-29-13-11-25)20(27)24-22(15-23)8-9-26(16-22)18-6-4-3-5-7-18/h17-19H,3-14,16H2,1-2H3,(H,24,27).
What are the key properties of [1-[(3-cyano-1-cyclohexylpyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate?
[1-[(3-cyano-1-cyclohexylpyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate has a molecular weight of 420.55 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-cyano-1-cyclohexylpyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] morpholine-4-carboxylate is sourced from PubChem (CID 23589384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).